2-(3-{[3-(2-aminoethyl)-1H-indol-5-yl]oxy}-2-hydroxypropoxy)ethan-1-ol hydrochloride

• ChemBase ID: 185645
• Molecular Formular: C15H23ClN2O4
• Molecular Mass: 330.80712
• Monoisotopic Mass: 330.13463491
• SMILES: [nH]1cc(c2c1ccc(c2)OCC(O)COCCO)CCN.Cl
• Canonical SMILES: NCCc1c[nH]c2c1cc(OCC(COCCO)O)cc2.Cl
• InChI: InChI=1S/C15H22N2O4.ClH/c16-4-3-11-8-17-15-2-1-13(7-14(11)15)21-10-12(19)9-20-6-5-18;/h1-2,7-8,12,17-19H,3-6,9-10,16H2;1H
• InChIKey: WMCCVVMBMRDTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[3-(2-aminoethyl)-1H-indol-5-yl]oxy}-2-hydroxypropoxy)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-(3-{[3-(2-aminoethyl)-1H-indol-5-yl]oxy}-2-hydroxypropoxy)ethanol hydrochloride

Database IDs

• PubChem SID: 164241555
• PubChem CID: 52993435

CALCULATED PROPERTIES

• Acid pKa: 13.646598
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.046732
• LogD (pH = 7.4): -2.3164577
• Log P: -0.038646277
• Molar Refractivity: 80.1344 cm^3
• Polarizability: 32.47165 Å^3
• Polar Surface Area: 100.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds